2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)

C175H185F13N6O23S14+2 — CID 159648773

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)
SMILESCc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C16H26.C13H20O5S.C10H13F5N3O8S3.C10H14O4S.C9H12F8N3O6S3.C9H12/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h6*1-15H;8-12H,1-7H3;9-11H,1-8H2,(H,15,16,17);7H,1-6H2;6-8H,1-5H2,(H,12,13,14);1-6H2;4-6H,1-3H3/q6*+1;;;-1;;-1;/p-2
InChIKeyMRHKDBUAGOFEOC-UHFFFAOYSA-L
MW3436.34 g/mol
LogP38.98
Rot. Bonds39

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium) (PubChem CID 159648773) has the molecular formula C175H185F13N6O23S14+2 and a molecular weight of 3436.34 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)
PubChem CID159648773
Molecular FormulaC175H185F13N6O23S14+2
Molecular Weight3436.34 g/mol
Exact Mass3432.94
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)
SMILESCc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C16H26.C13H20O5S.C10H13F5N3O8S3.C10H14O4S.C9H12F8N3O6S3.C9H12/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h6*1-15H;8-12H,1-7H3;9-11H,1-8H2,(H,15,16,17);7H,1-6H2;6-8H,1-5H2,(H,12,13,14);1-6H2;4-6H,1-3H3/q6*+1;;;-1;;-1;/p-2
InChIKeyMRHKDBUAGOFEOC-UHFFFAOYSA-L
XLogP38.98
TPSA430.07 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003436.34
LogP ≤ 538.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium) with MolForge

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)
CID 158713133
2-(Adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;methane;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;heptakis(triphenylsulfanium)
CID 159849497
2-(Adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylideneadamantane-1-sulfonate;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)
CID 160263213
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)
CID 160697409
[Difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-[2-[2-(2-hydroxyethoxy)ethyl-(3-methoxypropyl)amino]ethoxy]ethanol;methyl 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate;1,2,4-trimethylbenzene;tris(triphenylsulfanium)
CID 161250284
2-(Adamantane-1-carbonyloxy)ethanesulfonate;3-(1-adamantyloxy)-3-oxopropane-1-sulfonate;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;pentakis(triphenylsulfanium)
CID 162191204
[Difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[3-[1-[2-methyl-3,5-di(propan-2-yl)phenyl]ethyl]phenyl]-diphenylsulfanium;1,2,4-trimethylbenzene;tetrakis(triphenylsulfanium)
CID 163412004
Adamantane-1-carboxylate;2-(1-adamantyloxy)-2-oxoacetate;3,3-difluorobutanoate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2,4-dimethyl-1,3,5-tri(propan-2-yl)benzene;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;nonakis(triphenylsulfanium)
CID 163520593

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium) (CID 159648773) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium) is Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C)c(C)c1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(S(=O)(=O)[O-])(C3)C2.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)?
The InChIKey is MRHKDBUAGOFEOC-UHFFFAOYSA-L. The full InChI is InChI=1S/6C18H15S.C16H26.C13H20O5S.C10H13F5N3O8S3.C10H14O4S.C9H12F8N3O6S3.C9H12/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;11-9-7-1-6-2-8(9)5-10(3-6,4-7)15(12,13)14;10-7(11,12)1-2-19-3-5-20(6-4-19)29(25,26)9(16,17)28(23,24)18-27(21,22)8(13,14)15;1-7-4-5-8(2)9(3)6-7/h6*1-15H;8-12H,1-7H3;9-11H,1-8H2,(H,15,16,17);7H,1-6H2;6-8H,1-5H2,(H,12,13,14);1-6H2;4-6H,1-3H3/q6*+1;;;-1;;-1;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium) has a molecular weight of 3436.34 g/mol, XLogP of 38.98, 39 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methyl-1,3,5-tri(propan-2-yl)benzene;4-oxoadamantane-1-sulfonate;1,2,4-trimethylbenzene;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159648773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).